47 lines
781 B
Nix
47 lines
781 B
Nix
{ buildPythonPackage
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, lib
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, fetchFromGitHub
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, networkx
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, numpy
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, scipy
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, six
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, pytestCheckHook
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}:
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buildPythonPackage rec {
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pname = "geometric";
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version = "1.0";
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src = fetchFromGitHub {
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owner = "leeping";
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repo = "geomeTRIC";
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rev = version;
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hash = "sha256-y8dh4vZ/d1KL1EpDrle8CH/KIDMCKKZdAyJVgUFjx/o=";
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};
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patches = [
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./ase-is-optional.patch
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];
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propagatedBuildInputs = [
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networkx
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numpy
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scipy
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six
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];
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preCheck = ''
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export OMP_NUM_THREADS=2
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'';
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checkInputs = [ pytestCheckHook ];
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meta = with lib; {
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description = "Geometry optimization code for molecular structures";
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homepage = "https://github.com/leeping/geomeTRIC";
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license = [ licenses.bsd3 ];
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maintainers = [ maintainers.markuskowa ];
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};
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}
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